4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate

C23H22ClFN2O6SSi — CID 10530432

About 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate

4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate (PubChem CID 10530432) has the molecular formula C23H22ClFN2O6SSi and a molecular weight of 537.04 g/mol. Its IUPAC name is 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
• PubChem CID: 10530432
• Molecular Formula: C23H22ClFN2O6SSi
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.06
• IUPAC Name: 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
• SMILES: C[Si](C)(C)CCOC(=O)/C=C/C(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1
• InChI: InChI=1S/C23H22ClFN2O6SSi/c1-35(2,3)10-8-32-18(28)6-7-19(29)33-21(17-5-4-9-34-17)20-13-11-15(25)14(24)12-16(13)27(22(20)30)23(26)31/h4-7,9,11-12H,8,10H2,1-3H3,(H2,26,31)/b7-6+,21-20-
• InChIKey: PIQHJMKOQJDADN-SPPJIQIJSA-N
• XLogP: 4.82
• TPSA: 116.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?

The IUPAC name of 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate (CID 10530432) is 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?

The canonical SMILES for 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate is C[Si](C)(C)CCOC(=O)/C=C/C(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1.

What is the InChIKey of 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?

The InChIKey is PIQHJMKOQJDADN-SPPJIQIJSA-N. The full InChI is InChI=1S/C23H22ClFN2O6SSi/c1-35(2,3)10-8-32-18(28)6-7-19(29)33-21(17-5-4-9-34-17)20-13-11-15(25)14(24)12-16(13)27(22(20)30)23(26)31/h4-7,9,11-12H,8,10H2,1-3H3,(H2,26,31)/b7-6+,21-20-.

What are the key properties of 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?

4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate has a molecular weight of 537.04 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(Z)-(1-carbamoyl-6-chloro-5-fluoro-2-oxoindol-3-ylidene)-thiophen-2-ylmethyl] 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 10530432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).